mm:parameters:manganese:ddwawawawa
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mm:parameters:manganese:ddwawawawa [2013/07/26 08:06] ruineves created |
mm:parameters:manganese:ddwawawawa [2013/10/03 18:46] (current) ruineves [Manganese (II) - DDWaWaWa] |
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| ====== Manganese (II) - DDWaWaWa ====== | ====== Manganese (II) - DDWaWaWa ====== | ||
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| The avian viral S integrase shows preference by manganese(II) over magnesium. In both cases the metal atom is bonded to two aspartates and four water molecules. | The avian viral S integrase shows preference by manganese(II) over magnesium. In both cases the metal atom is bonded to two aspartates and four water molecules. | ||
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| - | | **Coordination Sphere** | **Oxidation state:** Mn(II) \\ **Spin multiplicity:** 6 | | + | | **COORDINATION SPHERE** || |
| - | | {{ :mm:parameters:manganese:non-parameterized_ddwwww_.png?200 |}} | {{ :mm:parameters:manganese:octahedral_highspin_d5.png?400|}} ((The schemes represent geometrical dispositions for crystal lattices. These should be roughly similar to the corresponding distorted geometries in enzymatic coordination spheres.)) | | + | | {{ :mm:parameters:manganese:non-parameterized_ddwwww_.png?120 |}} | \\ **Oxidation state:** Mn(II) \\ **Spin multiplicity:** 6 | |
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| | **ATOM TYPE** | **R<sub>i</sub> / Å** | **ε<sub>i</sub> / kcal mol<sup>-1</sup>** | **REFERENCE** | | | **ATOM TYPE** | **R<sub>i</sub> / Å** | **ε<sub>i</sub> / kcal mol<sup>-1</sup>** | **REFERENCE** | | ||
| | M1 | 1.4544 | 0.03 | [[http://pubs.acs.org/doi/abs/10.1021/jp054177x | [Babu, 2006]]] | | | M1 | 1.4544 | 0.03 | [[http://pubs.acs.org/doi/abs/10.1021/jp054177x | [Babu, 2006]]] | | ||
| - | | HM | 0.6 | 0.0157 | | | + | | HM | 0.6 | 0.0157 | [[http://pubs.acs.org/doi/abs/10.1021/ja00124a002 | [Cornell, 1995]]] | |
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| ===== Downloads ===== | ===== Downloads ===== | ||
| - | | //Parameter File// | {{:mm:parameters:manganese:frcmod.zip| .frcmod}} | | + | | //Parameter File// | {{:mm:parameters:manganese:ddwwww-frcmod.zip| .frcmod}} | |
| | //Coordination Sphere Charges// | {{:mm:parameters:manganese:ddwwww_mn-ii.zip| .off}} | | | //Coordination Sphere Charges// | {{:mm:parameters:manganese:ddwwww_mn-ii.zip| .off}} | | ||
| | //Integrase’s PDB File (1A5V.pdb)\\ LEAPRC file// | {{:mm:parameters:manganese:integrase.zip| .pdb, leaprc}} | | | //Integrase’s PDB File (1A5V.pdb)\\ LEAPRC file// | {{:mm:parameters:manganese:integrase.zip| .pdb, leaprc}} | | ||
| ===== References ===== | ===== References ===== | ||
| + | ### | ||
| Neves, R.P.P.; Sousa, S.F.; Fernandes, P.A.; Ramos, M.J.. [[http://pubs.acs.org/doi/abs/10.1021/ct400055v | Parameters for Molecular Dynamics Simulations of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 | Neves, R.P.P.; Sousa, S.F.; Fernandes, P.A.; Ramos, M.J.. [[http://pubs.acs.org/doi/abs/10.1021/ct400055v | Parameters for Molecular Dynamics Simulations of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 | ||
| + | ### | ||
mm/parameters/manganese/ddwawawawa.1374822412.txt.gz · Last modified: 2013/07/26 08:06 by ruineves
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